8-butylperoxy-8-oxooctanoic acid

C12H22O5 — CID 87528775

IUPAC8-butylperoxy-8-oxooctanoic acid
SMILESCCCCOOC(=O)CCCCCCC(=O)O
InChIInChI=1S/C12H22O5/c1-2-3-10-16-17-12(15)9-7-5-4-6-8-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyHLIMOCRDWGCHHN-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.69
Rot. Bonds11

About 8-butylperoxy-8-oxooctanoic acid

8-butylperoxy-8-oxooctanoic acid (PubChem CID 87528775) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 8-butylperoxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-butylperoxy-8-oxooctanoic acid
PubChem CID87528775
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name8-butylperoxy-8-oxooctanoic acid
SMILESCCCCOOC(=O)CCCCCCC(=O)O
InChIInChI=1S/C12H22O5/c1-2-3-10-16-17-12(15)9-7-5-4-6-8-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyHLIMOCRDWGCHHN-UHFFFAOYSA-N
XLogP2.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

octadecyl octadecaneperoxoate
CID 139705570
dibutyl butanediperoxoate
CID 154146674
4-oxo-4-pentylperoxybutanoic acid
CID 91029083
decanedioic acid;dibutyl hexanedioate
CID 126582409
dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
2-hydroxyethyl octadecaneperoxoate
CID 87676050
butyl octadecanoate;tetradecanoic acid
CID 18459458
3-butylperoxy-3-oxopropanoic acid
CID 87528892
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193

Frequently Asked Questions

What is the IUPAC name of 8-butylperoxy-8-oxooctanoic acid?
The IUPAC name of 8-butylperoxy-8-oxooctanoic acid (CID 87528775) is 8-butylperoxy-8-oxooctanoic acid.
What is the SMILES notation for 8-butylperoxy-8-oxooctanoic acid?
The canonical SMILES for 8-butylperoxy-8-oxooctanoic acid is CCCCOOC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-butylperoxy-8-oxooctanoic acid?
The InChIKey is HLIMOCRDWGCHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-2-3-10-16-17-12(15)9-7-5-4-6-8-11(13)14/h2-10H2,1H3,(H,13,14).
What are the key properties of 8-butylperoxy-8-oxooctanoic acid?
8-butylperoxy-8-oxooctanoic acid has a molecular weight of 246.30 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylperoxy-8-oxooctanoic acid is sourced from PubChem (CID 87528775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).